[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,3aS,5aR,5bR,7aR,9S,11aS,11bR,13aR,13bR)-9-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
Internal ID | 6348b41c-64b9-4ba8-9174-bb307c8d5885 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,3aS,5aR,5bR,7aR,9S,11aS,11bR,13aR,13bR)-9-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate |
SMILES (Canonical) | CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CCC6C3(CCC7(C6C(CC7)C(C)(C)O)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C |
SMILES (Isomeric) | C[C@@]12CC[C@]3(CC[C@H]([C@H]3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)C)C)C(C)(C)O)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O |
InChI | InChI=1S/C48H80O19/c1-43(2)26-11-14-47(7)27(45(26,5)13-12-28(43)65-41-38(35(57)32(54)25(20-51)64-41)66-39-36(58)33(55)30(52)23(18-49)62-39)9-8-22-29-21(44(3,4)61)10-15-48(29,17-16-46(22,47)6)42(60)67-40-37(59)34(56)31(53)24(19-50)63-40/h21-41,49-59,61H,8-20H2,1-7H3/t21-,22-,23-,24-,25-,26+,27-,28+,29+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40+,41+,45-,46-,47-,48+/m1/s1 |
InChI Key | CCBYCBXQBUVXFT-ZDLDMMGVSA-N |
Popularity | 0 references in papers |
Molecular Formula | C48H80O19 |
Molecular Weight | 961.10 g/mol |
Exact Mass | 960.52938032 g/mol |
Topological Polar Surface Area (TPSA) | 315.00 Ų |
XlogP | 1.70 |
There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,3aS,5aR,5bR,7aR,9S,11aS,11bR,13aR,13bR)-9-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate 2D Structure of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,3aS,5aR,5bR,7aR,9S,11aS,11bR,13aR,13bR)-9-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/09993500-8452-11ee-bde8-699a53340ad4.jpg)
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
No proven targets yet! |
Predicted Targets (via Super-PRED):
CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.90% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.53% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.94% | 97.25% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.30% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 91.27% | 98.95% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.88% | 94.45% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.40% | 91.24% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 87.27% | 97.79% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 87.14% | 100.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.78% | 95.89% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.64% | 92.94% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.47% | 86.33% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.28% | 92.50% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.62% | 94.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.44% | 95.56% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.80% | 100.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.17% | 99.17% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.49% | 96.77% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.92% | 89.00% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.41% | 100.00% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.07% | 94.33% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.87% | 96.61% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.60% | 97.36% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.17% | 95.50% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.95% | 97.14% |
CHEMBL1974 | P36888 | Tyrosine-protein kinase receptor FLT3 | 80.80% | 91.83% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.64% | 93.04% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 80.57% | 95.93% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.57% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
Arenaria filicaulis |
PubChem | 162884817 |
LOTUS | LTS0085470 |
wikiData | Q104953078 |